2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C32H29ClFN3OS — CID 4246831

About 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4246831) has the molecular formula C32H29ClFN3OS and a molecular weight of 558.12 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4246831
• Molecular Formula: C32H29ClFN3OS
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.17
• IUPAC Name: 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C32H29ClFN3OS/c1-18-13-21(17-39-24-11-9-23(34)10-12-24)20(3)25(14-18)30-26(16-35)32(36)37(27-5-4-6-29(38)31(27)30)28-15-22(33)8-7-19(28)2/h7-15,30H,4-6,17,36H2,1-3H3
• InChIKey: NGWWZPLEAPTNCT-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4246831) is 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)c1.

What is the InChIKey of 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is NGWWZPLEAPTNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN3OS/c1-18-13-21(17-39-24-11-9-23(34)10-12-24)20(3)25(14-18)30-26(16-35)32(36)37(27-5-4-6-29(38)31(27)30)28-15-22(33)8-7-19(28)2/h7-15,30H,4-6,17,36H2,1-3H3.

What are the key properties of 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 558.12 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(5-chloro-2-methylphenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4246831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).